2,4-bis(2-methylbutan-2-yl)benzenesulfinate

C16H25O2S- — CID 174420487

IUPAC2,4-bis(2-methylbutan-2-yl)benzenesulfinate
SMILESCCC(C)(C)c1ccc(S(=O)[O-])c(C(C)(C)CC)c1
InChIInChI=1S/C16H26O2S/c1-7-15(3,4)12-9-10-14(19(17)18)13(11-12)16(5,6)8-2/h9-11H,7-8H2,1-6H3,(H,17,18)/p-1
InChIKeyALYMMUIORBCFCN-UHFFFAOYSA-M
MW281.44 g/mol
LogP4.30
Rot. Bonds5

About 2,4-bis(2-methylbutan-2-yl)benzenesulfinate

2,4-bis(2-methylbutan-2-yl)benzenesulfinate (PubChem CID 174420487) has the molecular formula C16H25O2S- and a molecular weight of 281.44 g/mol. Its IUPAC name is 2,4-bis(2-methylbutan-2-yl)benzenesulfinate.

Molecular Properties

Compound Name2,4-bis(2-methylbutan-2-yl)benzenesulfinate
PubChem CID174420487
Molecular FormulaC16H25O2S-
Molecular Weight281.44 g/mol
Exact Mass281.16
IUPAC Name2,4-bis(2-methylbutan-2-yl)benzenesulfinate
SMILESCCC(C)(C)c1ccc(S(=O)[O-])c(C(C)(C)CC)c1
InChIInChI=1S/C16H26O2S/c1-7-15(3,4)12-9-10-14(19(17)18)13(11-12)16(5,6)8-2/h9-11H,7-8H2,1-6H3,(H,17,18)/p-1
InChIKeyALYMMUIORBCFCN-UHFFFAOYSA-M
XLogP4.30
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2,4-bis(2-methylbutan-2-yl)benzene
CID 20667880
2,4-bis(2-methylbutan-2-yl)benzamide
CID 91508673
2,5-bis(2-methylbutan-2-yl)benzaldehyde
CID 19739505
tris[4-(2-methylbutan-2-yl)phenyl]phosphane
CID 12900990
[2,4-bis(2-methylbutan-2-yl)phenyl] dihydrogen phosphite
CID 19899887
1-ethenylsulfonyl-4-(2-methylbutan-2-yl)benzene
CID 23466878
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
[2,4,6-tris(2-methylbutan-2-yl)phenyl]-[2,4,6-tris(2-methylbutan-2-yl)phenyl]phosphanylidenephosphane
CID 15666236
1-ethyl-2-fluoro-4-(2-methylbutan-2-yl)benzene
CID 170009086
2-ethyl-4-(2-methylbutan-2-yl)phenol
CID 13132257
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene
CID 70525545

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-methylbutan-2-yl)benzenesulfinate?
The IUPAC name of 2,4-bis(2-methylbutan-2-yl)benzenesulfinate (CID 174420487) is 2,4-bis(2-methylbutan-2-yl)benzenesulfinate.
What is the SMILES notation for 2,4-bis(2-methylbutan-2-yl)benzenesulfinate?
The canonical SMILES for 2,4-bis(2-methylbutan-2-yl)benzenesulfinate is CCC(C)(C)c1ccc(S(=O)[O-])c(C(C)(C)CC)c1.
What is the InChIKey of 2,4-bis(2-methylbutan-2-yl)benzenesulfinate?
The InChIKey is ALYMMUIORBCFCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26O2S/c1-7-15(3,4)12-9-10-14(19(17)18)13(11-12)16(5,6)8-2/h9-11H,7-8H2,1-6H3,(H,17,18)/p-1.
What are the key properties of 2,4-bis(2-methylbutan-2-yl)benzenesulfinate?
2,4-bis(2-methylbutan-2-yl)benzenesulfinate has a molecular weight of 281.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-methylbutan-2-yl)benzenesulfinate is sourced from PubChem (CID 174420487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).